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lammps/src/USER-INTEL/angle_charmm_intel.h
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angle_charmm_intel.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#ifdef ANGLE_CLASS
AngleStyle(charmm/intel,AngleCharmmIntel)
#else
#ifndef LMP_ANGLE_CHARMM_INTEL_H
#define LMP_ANGLE_CHARMM_INTEL_H
#include <stdio.h>
#include "angle_charmm.h"
#include "fix_intel.h"
namespace LAMMPS_NS {
class AngleCharmmIntel : public AngleCharmm {
public:
AngleCharmmIntel(class LAMMPS *);
virtual ~AngleCharmmIntel();
virtual void compute(int, int);
virtual void init_style();
protected:
FixIntel *fix;
template <class flt_t> class ForceConst;
template <class flt_t, class acc_t>
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
const ForceConst<flt_t> &fc);
template <int EVFLAG, int EFLAG, int NEWTON_BOND, class flt_t, class acc_t>
void eval(const int vflag, IntelBuffers<flt_t,acc_t> * buffers,
const ForceConst<flt_t> &fc);
template <class flt_t, class acc_t>
void pack_force_const(ForceConst<flt_t> &fc,
IntelBuffers<flt_t, acc_t> *buffers);
#ifdef _LMP_INTEL_OFFLOAD
int _use_base;
#endif
template <class flt_t>
class ForceConst {
public:
typedef struct { flt_t k, theta0, k_ub, r_ub; } fc_packed1;
fc_packed1 *fc;
ForceConst() : _nangletypes(0) {}
~ForceConst() { set_ntypes(0, NULL); }
void set_ntypes(const int nangletypes, Memory *memory);
private:
int _nangletypes;
Memory *_memory;
};
ForceConst<float> force_const_single;
ForceConst<double> force_const_double;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Incorrect args for angle coefficients
Self-explanatory. Check the input script or data file.
*/
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